Raubasine hydrochloride
PubChem CID: 168978
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| Compound Synonyms | Ajmalicine hydrochloride, RAUBASINE HYDROCHLORIDE, 4373-34-6, Ajmalicine, hydrochloride, gamma-Yohimbin hydrochloride, Ajmalicine, monohydrochloride, gamma-Yohimbine hydrochloride, raubasine HCl, UNII-I0V9KZN41X, EINECS 224-471-9, Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, monohydrochloride, Ajmalicine (hydrochloride), I0V9KZN41X, RAUBASINE HYDROCHLORIDE [WHO-DD], (19.ALPHA.)-16,17-DIDEHYDRO-19-METHYLOXAYOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER HYDROCHLORIDE, Prestwick_8, MFCD00278831, ajmalicine, hydrochloride(19alpha)-isomer, Methyl (19alpha)-16,17-didehydro-19-methyloxayohimban-16-carboxylate hydrochloride, MLS002153894, SCHEMBL4135134, CHEMBL1554397, HY-N1919A, DTXSID301349028, HMS1569H06, Ajmalicine, monohydrochloride (8CI), AKOS015916623, DA-70654, SMR001233243, CS-0253664, NS00081744, EN300-19752851, Q27280219, (19ALPHA)-16,17-DIDEHYDRO-19-METHYLOXAYOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER HYDROCHLORIDE, (4S,4aR,13bS,14aS)-methyl 4-methyl-4a,5,7,8,13,13b,14,14a-octahydro-4H-indolo[2,3-a]pyrano[3,4-g]quinolizine-1-carboxylate hydrochloride, 224-471-9, methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate hydrochloride, methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate, hydrochloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Corynanthe type, Yohimbine-like alkaloids |
| Deep Smiles | COC=O)C=CO[C@H][C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6))))))))))))))))C.Cl |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate, hydrochloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H25ClN2O3 |
| Scaffold Graph Node Bond Level | C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 |
| Inchi Key | YWPZOTNKHMBWPD-QAWKRFFXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | γ-yohimbine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, Cl, c[nH]c |
| Compound Name | Raubasine hydrochloride |
| Exact Mass | 388.155 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 388.9 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O3.ClH/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2, /h3-6,11-12,15-16,19,22H,7-10H2,1-2H3, 1H/t12-,15-,16+,19-, /m0./s1 |
| Smiles | C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45.Cl |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:ISBN:9788172361150